pyrifenox_Z_CONF51_gas

Title:	pyrifenox_Z_CONF51_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212899
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C14H12Cl2N2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

31
pyrifenox_Z_CONF51_gas
Cl	-0.920310	0.797936	-2.142465
Cl	-5.344794	-0.816410	0.416738
O	0.887673	-2.137882	-0.206896
N	1.446170	-0.938003	0.091162
N	4.412147	2.033595	-0.880298
C	1.079366	1.343067	0.697763
C	0.593260	-0.035505	0.341564
C	-0.873857	-0.252739	0.341786
C	2.559752	1.526935	0.556179
C	-1.662913	0.116574	-0.740141
C	-1.504089	-0.814581	1.445853
C	3.429829	1.356706	1.621619
C	3.117477	1.861830	-0.673560
C	-3.038336	-0.050861	-0.730828
C	-2.875706	-0.991998	1.483746
C	-3.633130	-0.605495	0.389569
C	4.788960	1.533870	1.421113
C	5.228672	1.871763	0.150981
C	1.900762	-3.060046	-0.543467
H	0.547471	2.065956	0.071767
H	0.763123	1.564595	1.722840
H	-0.905432	-1.120002	2.293986
H	3.048575	1.090443	2.600368
H	2.470614	1.998447	-1.535733
H	-3.632793	0.242236	-1.584262
H	-3.350694	-1.428598	2.350730
H	5.495159	1.412852	2.231172
H	6.285262	2.019446	-0.043670
H	2.602000	-3.212677	0.280263
H	2.459530	-2.743542	-1.426980
H	1.394168	-3.998712	-0.759715

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C10	1.726912
Cl2	C16	1.724824
O3	C19	1.410679
O3	N4	1.356638
N4	C7	1.266751
N5	C18	1.325307
N5	C13	1.322276
C6	C7	1.504539
C6	C9	1.498465
C6	H21	1.095384
C6	H20	1.094236
C7	C8	1.483113
C8	C11	1.389900
C8	C10	1.389089
C9	C13	1.391212
C9	C12	1.386064
C10	C14	1.385608
C11	C15	1.383563
C11	H22	1.082128
C12	C17	1.385217
C12	H23	1.083605
C13	H24	1.086480
C14	C16	1.384445
C14	H25	1.080571
C15	C16	1.385749
C15	H26	1.080692
C17	C18	1.385913
C17	H27	1.081461
C18	H28	1.084473
C19	H29	1.092503
C19	H30	1.092242
C19	H31	1.088345

Total SCF energy

	Value	Units
Total Energy	-1645.84421016	Eh
Nuclear Repulsion	1584.98948807	Eh
Electronic Energy	-3230.83369823	Eh
One Electron Energy	-5405.44336637	Eh
Two Electron Energy	2174.60966814	Eh
Potential Energy	-3287.33001465	Eh
Kinetic Energy	1641.48580449	Eh
Virial Ratio	2.00265516
Dispersion correction	-0.014653107	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.54392	-24.75076	-0.20683
y	-2.67905	2.18095	-0.49810
z	8.12879	-6.98230	1.14649
μ [Debye]			3.22050

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.84421016	Eh
Final Single Point Energy	-1645.85886326
Nuclear Repulsion	1584.98948807	Eh
Dispersion correction	-0.014653107	Eh

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